2-(3-chlorobutylamino)-1-phenylpropan-1-one

C13H18ClNO — CID 141202272

IUPAC2-(3-chlorobutylamino)-1-phenylpropan-1-one
SMILESCC(Cl)CCNC(C)C(=O)c1ccccc1
InChIInChI=1S/C13H18ClNO/c1-10(14)8-9-15-11(2)13(16)12-6-4-3-5-7-12/h3-7,10-11,15H,8-9H2,1-2H3
InChIKeyGVUMGXDQAZHRSR-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.86
Rot. Bonds6

About 2-(3-chlorobutylamino)-1-phenylpropan-1-one

2-(3-chlorobutylamino)-1-phenylpropan-1-one (PubChem CID 141202272) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 2-(3-chlorobutylamino)-1-phenylpropan-1-one.

Molecular Properties

Compound Name2-(3-chlorobutylamino)-1-phenylpropan-1-one
PubChem CID141202272
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name2-(3-chlorobutylamino)-1-phenylpropan-1-one
SMILESCC(Cl)CCNC(C)C(=O)c1ccccc1
InChIInChI=1S/C13H18ClNO/c1-10(14)8-9-15-11(2)13(16)12-6-4-3-5-7-12/h3-7,10-11,15H,8-9H2,1-2H3
InChIKeyGVUMGXDQAZHRSR-UHFFFAOYSA-N
XLogP2.86
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(1-oxo-1-phenylpropan-2-yl)amino]ethyl]acetamide
CID 82100041
N-[3-[(1-oxo-1-phenylpropan-2-yl)amino]propyl]acetamide
CID 82100086
1-(4-chlorophenyl)-2-(3-methylbutylamino)propan-1-one
CID 82100428
1-phenyl-2-(4-pyrrolidin-1-ylbutylamino)propan-1-one
CID 82100069
(2S)-1-(4-hydroxyphenyl)-2-(2-phenylethylamino)propan-1-one
CID 69303201
4-chloro-1-phenylpentan-1-one
CID 14472970
1-(4-tert-butylphenyl)-2-(3-methylbutylamino)propan-1-one
CID 82100653
2-anilino-1-phenylpropan-1-one
CID 577481
2-(3-morpholin-4-ylpropylamino)-1-phenylpropan-1-one
CID 82100038
N-[(2R)-1-oxo-1-phenylpropan-2-yl]formamide
CID 130699282
2-(benzylamino)-1-(4-fluorophenyl)propan-1-one
CID 82100447
1-phenyl-2-(trichloro-λ4-tellanyl)propan-1-one
CID 134927288

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorobutylamino)-1-phenylpropan-1-one?
The IUPAC name of 2-(3-chlorobutylamino)-1-phenylpropan-1-one (CID 141202272) is 2-(3-chlorobutylamino)-1-phenylpropan-1-one.
What is the SMILES notation for 2-(3-chlorobutylamino)-1-phenylpropan-1-one?
The canonical SMILES for 2-(3-chlorobutylamino)-1-phenylpropan-1-one is CC(Cl)CCNC(C)C(=O)c1ccccc1.
What is the InChIKey of 2-(3-chlorobutylamino)-1-phenylpropan-1-one?
The InChIKey is GVUMGXDQAZHRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-10(14)8-9-15-11(2)13(16)12-6-4-3-5-7-12/h3-7,10-11,15H,8-9H2,1-2H3.
What are the key properties of 2-(3-chlorobutylamino)-1-phenylpropan-1-one?
2-(3-chlorobutylamino)-1-phenylpropan-1-one has a molecular weight of 239.75 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorobutylamino)-1-phenylpropan-1-one is sourced from PubChem (CID 141202272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).